[Wien] Fwd:

[Anup Shakya]

Dear All,

I am trying to reproduce a calculation using mbJ+SOC+U with U = 7 eV as
obtained in this paper.

PRL, 116, 116401 (2016)

So, for this I have followed a post given in Wien2k help mailing list.

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07108.html

I want to do a non-magnetic calculations along with the Hubbard potential
U, So at first I performed non magnetic GGA+U calculations using
runsp_c_lapw -orb. Then i did mbj calculations using

init_mbj_lapw
runsp_c_lapw -i -NI 1
and then init_mbj_lapw
and runsp_c_lapw -i 80

After that I did SO calculations where in symmetso I chose spin polarized
and then did runsp_c_lapw -so -orb.

I did all the necessary modifications wherever needed after using SO. But
then I am getting error.

forrtl: severe (64): input conversion error, unit 11, file
/media/storage1/YB6mbj/YbB6incSO/YbB6incSO.r2v
Image              PC                Routine            Line
Source
lapw0              000000000053571A  Unknown               Unknown  Unknown
lapw0              0000000000534216  Unknown               Unknown  Unknown
lapw0              00000000004DE8A0  Unknown               Unknown  Unknown
lapw0              00000000004A009F  Unknown               Unknown  Unknown
lapw0              000000000049F5A7  Unknown               Unknown  Unknown
lapw0              00000000004BD12E  Unknown               Unknown  Unknown
lapw0              00000000004BA928  Unknown               Unknown  Unknown
lapw0              000000000043FE0E  MAIN__                   1818  lapw0.F
lapw0              0000000000402D8C  Unknown               Unknown  Unknown
libc.so.6          0000151E7468E830  Unknown               Unknown  Unknown
lapw0              0000000000402C79  Unknown               Unknown  Unknown

>   stop error

Please suggest what mistake I am doing. Basically i want to perform
mbj+SOC+U calculations for a nonmagnetic system as done in the PRL paper
given above. Any help would be very much appreciated.

Anup Pradhan Sakhya (Ph.D.)
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